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MMsINC code: MMs01185323

Type: Ionized
Formula: C₁₅H₁₉N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC)CNC(=O)NCCC

InChI:

InChI=1/C15H20N4O3/c1-3-7-16-15(22)17-9-13-18-11-8-10(14(20)21)5-6-12(11)19(13)4-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,21)(H2,16,17,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.3558 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -2.6038	SlogP: 1.1617	Reactive groups: 1

Topological Properties
Globularity: 0.0704573	Sterimol/B1: 2.4444	Sterimol/B2: 4.23247	Sterimol/B3: 4.30454
Sterimol/B4: 4.90577	Sterimol/L: 18.2649

Surface and Volume Properties
Accessible surface: 567.297	Positive charged surface: 353.946	Negative charged surface: 213.351	Volume: 291.625
Hydrophobic surface: 342.996	Hydrophilic surface: 224.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01185322
COMGENEX-ZINC06690078